Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Toluene. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | LMNA | P02545 | 3/20 | 0.46 |
| ▸ | TSHR | P16473 | 1/20 | 0.46 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.46 |
| ▸ | ACHE | P22303 | 1/20 | 0.46 |
| ▸ | CES2 | O00748 | 2/20 | 0.42 |
| ▸ | CES1 | P23141 | 2/20 | 0.42 |
| ▸ | NPC1 | O15118 | 3/20 | 0.38 |
| ▸ | RAB9A | P51151 | 3/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.38 |
| ▸ | MEN1 | O00255 | 1/20 | 0.38 |
| ▸ | VCP | P55072 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.37 |
| ▸ | MAPT | P10636 | 2/20 | 0.36 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.36 |
| ▸ | HPGD | P15428 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 2/20 | 0.35 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.35 |
| ▸ | TSPO | P30536 | 1/20 | 0.35 |
| ▸ | USP2 | O75604 | 1/20 | 0.35 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Toluene SCHEMBL7594282 | 0.94 | LMNA (0.52) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL8833225 | 0.89 | ACHE (0.58) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL5471714 | 0.87 | LMNA (0.38) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL4052635 | 0.86 | LMNA (0.38) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL27653996 | 0.85 | LMNA (0.48) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL7757635 | 0.84 | LMNA (0.58) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL10981790 | 0.84 | LMNA (0.65) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL28190179 | 0.84 | LMNA (0.65) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL17498722 | 0.83 | TSHR (0.46) | LMNATSHRALOX12ACHECES2 | |
| Toluene SCHEMBL8973741 | 0.82 | ACHE (0.61) | LMNATSHRALOX12ACHECES2 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 11 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1524268-B1 | Compounds and method for preparing sustituted 4-phenyl-4-cyanocyclohexanoic acids | SMITHKLINE BEECHAM CORP (US) | 2007-01-17 | — | — | EP | disclosed |
| EP-1295869-B1 | Compounds and method for preparing substituted 4-phenyl-4-cyanocyclohexanoic acids | SMITHKLINE BEECHAM CORP (US) | 2005-07-27 | — | — | EP | disclosed |
| EP-1524268-A1 | Compounds and method for preparing sustituted 4-phenyl-4-cyanocyclohexanoic acids | SmithKline Beecham Corporation (US) | 2005-04-20 | — | — | EP | disclosed |
| EP-1023279-B8 | COMPOUNDS AND METHOD FOR PREPARING SUBSTITUTED 4-PHENYL-4-CYANOCYCLOHEXANOIC ACIDS | SMITHKLINE BEECHAM CORP (US) | 2003-08-13 | — | — | EP | disclosed |
| EP-1327627-A1 | Compounds and method for preparing substituted 4-phenyl-4-cyanocyclohexanoic acids | SmithKline Beecham Corporation (US) | 2003-07-16 | — | — | EP | disclosed |
| EP-1023279-B1 | COMPOUNDS AND METHOD FOR PREPARING SUBSTITUTED 4-PHENYL-4-CYANOCYCLOHEXANOIC ACIDS | SMITHKLINE BEECHAM (US) | 2003-04-16 | — | — | EP | disclosed |
| EP-1295869-A2 | Compounds and method for preparing substituted 4-phenyl-4-cyanocyclohexanoic acids | Smithkline Beecham (US) | 2003-03-26 | — | — | EP | disclosed |
| US-6337408-B1 | HALOGENATED COMPOUNDS WITH BENZENECYCLOHEXANE COMPOUNDS FROM EPOXY COMPOUNDS | SMITHKLINE BEECHAM CORPORATION | 2002-01-08 | — | — | US | disclosed |
| EP-1023279-A4 | COMPOUNDS AND METHOD FOR PREPARING SUBSTITUTED 4-PHENYL-4-CYANOCYCLOHEXANOIC ACIDS | SMITHKLINE BEECHAM (US) | 2000-10-04 | — | — | EP | disclosed |
| EP-1023279-A2 | COMPOUNDS AND METHOD FOR PREPARING SUBSTITUTED 4-PHENYL-4-CYANOCYCLOHEXANOIC ACIDS | Smithkline Beecham (US) | 2000-08-02 | — | — | EP | disclosed |
| WO-1998034584-A2 | COMPOUNDS AND METHOD FOR PREPARING SUBSTITUTED 4-PHENYL-4-CYANOCYCLOHEXANOIC ACIDS | SMITHKLINE BEECHAM CORPORATION (US) | 1998-08-13 | — | — | WO | disclosed |